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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
VG1 VG1 'ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADA' pyranose 31 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VG1
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
VG1 C1 C CH1 0.000 0.000 0.000 0.000
VG1 H1 H H 0.000 0.317 -0.724 0.763
VG1 O1 O O2 0.000 -0.495 1.178 0.639
VG1 P P P 0.000 -1.116 0.714 2.051
VG1 OP1 O OP -0.666 -1.660 1.922 2.783
VG1 OP2 O OP -0.666 -2.235 -0.276 1.809
VG1 OP3 O OP -0.666 -0.036 0.063 2.888
VG1 O5 O O2 0.000 -1.033 -0.575 -0.798
VG1 C5 C CH1 0.000 -1.539 0.448 -1.652
VG1 H5 H H 0.000 -1.817 1.323 -1.048
VG1 C4 C CH1 0.000 -0.469 0.852 -2.669
VG1 H4 H H 0.000 -0.173 -0.026 -3.260
VG1 O4 O OH1 0.000 -0.989 1.859 -3.539
VG1 HO4 H H 0.000 -0.309 2.116 -4.176
VG1 C3 C CH1 0.000 0.751 1.401 -1.921
VG1 H3 H H 0.000 0.482 2.341 -1.418
VG1 O3 O OH1 0.000 1.814 1.639 -2.846
VG1 HO3 H H 0.000 2.583 1.980 -2.370
VG1 C2 C CH1 0.000 1.196 0.369 -0.879
VG1 H2 H H 0.000 1.567 -0.531 -1.390
VG1 O2 O OH1 0.000 2.236 0.918 -0.066
VG1 HO2 H H 0.000 2.509 0.264 0.591
VG1 C6 C CH2 0.000 -2.773 -0.071 -2.390
VG1 H61 H H 0.000 -2.497 -0.938 -2.994
VG1 H62 H H 0.000 -3.164 0.715 -3.041
VG1 O6 O O2 0.000 -3.772 -0.447 -1.442
VG1 V V V 0.000 -5.217 -1.056 -2.404
VG1 OV2 O O 0.000 -5.747 0.097 -3.349
VG1 OV1 O OH1 0.000 -6.555 -1.564 -1.248
VG1 HTV H H 0.000 -7.344 -1.893 -1.633
VG1 OV3 O O 0.000 -4.780 -2.299 -3.281
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
VG1 C1 n/a O5 START
VG1 H1 C1 . .
VG1 O1 C1 P .
VG1 P O1 OP3 .
VG1 OP1 P . .
VG1 OP2 P . .
VG1 OP3 P . .
VG1 O5 C1 . END
VG1 C5 O5 C6 .
VG1 H5 C5 . .
VG1 C4 C5 C3 .
VG1 H4 C4 . .
VG1 O4 C4 HO4 .
VG1 HO4 O4 . .
VG1 C3 C4 C2 .
VG1 H3 C3 . .
VG1 O3 C3 HO3 .
VG1 HO3 O3 . .
VG1 C2 C3 O2 .
VG1 H2 C2 . .
VG1 O2 C2 HO2 .
VG1 HO2 O2 . .
VG1 C6 C5 O6 .
VG1 H61 C6 . .
VG1 H62 C6 . .
VG1 O6 C6 V .
VG1 V O6 OV3 .
VG1 OV2 V . .
VG1 OV1 V HTV .
VG1 HTV OV1 . .
VG1 OV3 V . .
VG1 C1 C2 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
VG1 C1 C2 single 1.524 0.020
VG1 O1 C1 single 1.426 0.020
VG1 O5 C1 single 1.426 0.020
VG1 H1 C1 single 1.099 0.020
VG1 C2 C3 single 1.524 0.020
VG1 O2 C2 single 1.432 0.020
VG1 H2 C2 single 1.099 0.020
VG1 C3 C4 single 1.524 0.020
VG1 O3 C3 single 1.432 0.020
VG1 H3 C3 single 1.099 0.020
VG1 C4 C5 single 1.524 0.020
VG1 O4 C4 single 1.432 0.020
VG1 H4 C4 single 1.099 0.020
VG1 C6 C5 single 1.524 0.020
VG1 C5 O5 single 1.426 0.020
VG1 H5 C5 single 1.099 0.020
VG1 O6 C6 single 1.426 0.020
VG1 H61 C6 single 1.092 0.020
VG1 H62 C6 single 1.092 0.020
VG1 P O1 single 1.610 0.020
VG1 HO2 O2 single 0.967 0.020
VG1 HO3 O3 single 0.967 0.020
VG1 HO4 O4 single 0.967 0.020
VG1 V O6 single 2.004 0.020
VG1 OP1 P deloc 1.510 0.020
VG1 OP2 P deloc 1.510 0.020
VG1 OP3 P deloc 1.510 0.020
VG1 OV1 V single 2.105 0.020
VG1 OV2 V double 1.910 0.020
VG1 OV3 V double 1.910 0.020
VG1 HTV OV1 single 0.967 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
VG1 H1 C1 O1 109.470 3.000
VG1 H1 C1 O5 109.470 3.000
VG1 O1 C1 O5 109.470 3.000
VG1 H1 C1 C2 108.340 3.000
VG1 O1 C1 C2 109.470 3.000
VG1 O5 C1 C2 109.470 3.000
VG1 C1 O1 P 120.500 3.000
VG1 O1 P OP1 108.200 3.000
VG1 O1 P OP2 108.200 3.000
VG1 O1 P OP3 108.200 3.000
VG1 OP1 P OP2 119.900 3.000
VG1 OP1 P OP3 119.900 3.000
VG1 OP2 P OP3 119.900 3.000
VG1 C1 O5 C5 111.800 3.000
VG1 O5 C5 H5 109.470 3.000
VG1 O5 C5 C4 109.470 3.000
VG1 O5 C5 C6 109.470 3.000
VG1 H5 C5 C4 108.340 3.000
VG1 H5 C5 C6 108.340 3.000
VG1 C4 C5 C6 111.000 3.000
VG1 C5 C4 H4 108.340 3.000
VG1 C5 C4 O4 109.470 3.000
VG1 C5 C4 C3 111.000 3.000
VG1 H4 C4 O4 109.470 3.000
VG1 H4 C4 C3 108.340 3.000
VG1 O4 C4 C3 109.470 3.000
VG1 C4 O4 HO4 109.470 3.000
VG1 C4 C3 H3 108.340 3.000
VG1 C4 C3 O3 109.470 3.000
VG1 C4 C3 C2 111.000 3.000
VG1 H3 C3 O3 109.470 3.000
VG1 H3 C3 C2 108.340 3.000
VG1 O3 C3 C2 109.470 3.000
VG1 C3 O3 HO3 109.470 3.000
VG1 C3 C2 H2 108.340 3.000
VG1 C3 C2 O2 109.470 3.000
VG1 C3 C2 C1 111.000 3.000
VG1 H2 C2 O2 109.470 3.000
VG1 H2 C2 C1 108.340 3.000
VG1 O2 C2 C1 109.470 3.000
VG1 C2 O2 HO2 109.470 3.000
VG1 C5 C6 H61 109.470 3.000
VG1 C5 C6 H62 109.470 3.000
VG1 C5 C6 O6 109.470 3.000
VG1 H61 C6 H62 107.900 3.000
VG1 H61 C6 O6 109.470 3.000
VG1 H62 C6 O6 109.470 3.000
VG1 C6 O6 V 120.000 3.000
VG1 O6 V OV2 109.554 3.000
VG1 O6 V OV1 109.487 3.000
VG1 O6 V OV3 109.449 3.000
VG1 OV2 V OV1 109.442 3.000
VG1 OV2 V OV3 109.496 3.000
VG1 OV1 V OV3 109.399 3.000
VG1 V OV1 HTV 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
VG1 var_1 O5 C1 O1 P 89.951 20.000 1
VG1 var_2 C1 O1 P OP3 60.073 20.000 1
VG1 var_3 C1 O5 C5 C6 180.000 20.000 1
VG1 var_4 O5 C5 C4 C3 -60.000 20.000 3
VG1 var_5 C5 C4 O4 HO4 179.641 20.000 1
VG1 var_6 C5 C4 C3 C2 60.000 20.000 3
VG1 var_7 C4 C3 O3 HO3 -179.633 20.000 1
VG1 var_8 C4 C3 C2 O2 180.000 20.000 3
VG1 var_9 C3 C2 C1 O5 60.000 20.000 3
VG1 var_10 C3 C2 O2 HO2 179.746 20.000 1
VG1 var_11 O5 C5 C6 O6 59.653 20.000 3
VG1 var_12 C5 C6 O6 V 179.943 20.000 1
VG1 var_13 C6 O6 V OV3 60.083 20.000 1
VG1 var_14 O6 V OV1 HTV -179.959 20.000 1
VG1 var_1 C5 O5 C1 C2 -60.000 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
VG1 chir_01 C1 C2 O1 O5 negativ
VG1 chir_02 C2 C1 C3 O2 negativ
VG1 chir_03 C3 C2 C4 O3 positiv
VG1 chir_04 C4 C3 C5 O4 negativ
VG1 chir_05 C5 C4 C6 O5 negativ
VG1 chir_06 V O6 OV2 OV1 both
# ------------------------------------------------------
|
